- InChI
- InChI=1S/C26H34O4/c1-7-9-14-23(16-19(3)4)29-25(27)21-12-11-13-22(18-21)26(28)30-24(15-10-8-2)17-20(5)6/h11-13,18-20,23-24H,7-8,16-17H2,1-6H3
- InChI Key
- XIRGDMCTUKOLGX-UHFFFAOYSA-N
- Formula
- C26H34O4
- SMILES
-
CCC#CC(CC(C)C)OC(=O)c1cccc(C(=
O)OC(C#CCC)CC(C)C)c1 - Molecular Weight1
- 410.55
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.8173 | Relay (1.0) Calculated Property | |
| ΔfG° | 198.82 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -500.45 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 54.47 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 101.80 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.06 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.66 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.656 | Crippen Calculated Property | |
| McVol | 351.120 | ml/mol | McGowan Calculated Property |
| Pc | 1145.99 | kPa | Joback Calculated Property |
| Inp | 2781.00 | NIST | |
| Tboil | 646.45 | K | Relay (1.0) Calculated Property |
| Tc | 876.91 | K | Relay (1.0) Calculated Property |
| Tfus | 308.13 | K | Relay (1.0) Calculated Property |
| Vc | 1.222 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1131.91; 1200.79] | J/mol×K | [994.76; 1226.93] | 
|
| Cp,gas | 1131.91 | J/mol×K | 994.76 | Joback Calculated Property |
| Cp,gas | 1147.21 | J/mol×K | 1033.46 | Joback Calculated Property |
| Cp,gas | 1160.92 | J/mol×K | 1072.15 | Joback Calculated Property |
| Cp,gas | 1173.09 | J/mol×K | 1110.85 | Joback Calculated Property |
| Cp,gas | 1183.77 | J/mol×K | 1149.54 | Joback Calculated Property |
| Cp,gas | 1192.98 | J/mol×K | 1188.24 | Joback Calculated Property |
| Cp,gas | 1200.79 | J/mol×K | 1226.93 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, di(2-methyloct-5-yn-4-yl) ester.
Sources
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